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Search term: MF = 'C_{15}H_{15}ClO'
ChemSpider 2D Image | 5-(Benzyloxy)-2-chloro-1,3-dimethylbenzene | C15H15ClO

5-(Benzyloxy)-2-chloro-1,3-dimethylbenzene

  • Molecular FormulaC15H15ClO
  • Average mass246.732 Da
  • Monoisotopic mass246.081146 Da
  • ChemSpider ID2104742

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5-(Benzyloxy)-2-chlor-1,3-dimethylbenzol [German] [ACD/IUPAC Name]
5-(Benzyloxy)-2-chloro-1,3-dimethylbenzene [ACD/IUPAC Name]
5-(Benzyloxy)-2-chloro-1,3-diméthylbenzène [French] [ACD/IUPAC Name]
Benzene, 2-chloro-1,3-dimethyl-5-(phenylmethoxy)- [ACD/Index Name]
282093-51-0 [RN]
2-CHLORO-1,3-DIMETHYL-5-PHENYLMETHOXYBENZENE
MFCD00219915

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00071526 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 361.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 171.9±20.5 °C
Index of Refraction: 1.572
Molar Refractivity: 72.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4937.18
ACD/KOC (pH 5.5): 15324.45
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4937.18
ACD/KOC (pH 7.4): 15324.45
Polar Surface Area: 9 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 218.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000285 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4756
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1322 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-005  atm-m3/mole
   Group Method:   5.48E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.823E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -3.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8170
   Biowin2 (Non-Linear Model)     :   0.9365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2714  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2642
   Biowin6 (MITI Non-Linear Model):   0.1031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5889
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.038 Pa (0.000285 mm Hg)
  Log Koa (Koawin est  ): 8.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-005 
       Octanol/air (Koa) model:  8.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00284 
       Mackay model           :  0.00628 
       Octanol/air (Koa) model:  0.00681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.6042 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.394 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00456 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.097E+004
      Log Koc:  4.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.551 (BCF = 3556)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      18.39  hours
    Half-Life from Model Lake :      332.3  hours   (13.84 days)

 Removal In Wastewater Treatment:
    Total removal:              88.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.65  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.138           4.79         1000       
   Water     6.65            900          1000       
   Soil      49              1.8e+003     1000       
   Sediment  44.2            8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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